ethyl 2-[4-[4-(3-bromoanilino)-6-nitroquinazolin-7-yl]oxybutyl-methylamino]acetate

C23H26BrN5O5 — CID 22270003

IUPACethyl 2-[4-[4-(3-bromoanilino)-6-nitroquinazolin-7-yl]oxybutyl-methylamino]acetate
SMILESCCOC(=O)CN(C)CCCCOc1cc2ncnc(Nc3cccc(Br)c3)c2cc1[N+](=O)[O-]
InChIInChI=1S/C23H26BrN5O5/c1-3-33-22(30)14-28(2)9-4-5-10-34-21-13-19-18(12-20(21)29(31)32)23(26-15-25-19)27-17-8-6-7-16(24)11-17/h6-8,11-13,15H,3-5,9-10,14H2,1-2H3,(H,25,26,27)
InChIKeyZEHQFUPWMTXAHS-UHFFFAOYSA-N
MW532.40 g/mol
LogP4.70
Rot. Bonds12

About ethyl 2-[4-[4-(3-bromoanilino)-6-nitroquinazolin-7-yl]oxybutyl-methylamino]acetate

ethyl 2-[4-[4-(3-bromoanilino)-6-nitroquinazolin-7-yl]oxybutyl-methylamino]acetate (PubChem CID 22270003) has the molecular formula C23H26BrN5O5 and a molecular weight of 532.40 g/mol. Its IUPAC name is ethyl 2-[4-[4-(3-bromoanilino)-6-nitroquinazolin-7-yl]oxybutyl-methylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[4-(3-bromoanilino)-6-nitroquinazolin-7-yl]oxybutyl-methylamino]acetate
PubChem CID22270003
Molecular FormulaC23H26BrN5O5
Molecular Weight532.40 g/mol
Exact Mass531.11
IUPAC Nameethyl 2-[4-[4-(3-bromoanilino)-6-nitroquinazolin-7-yl]oxybutyl-methylamino]acetate
SMILESCCOC(=O)CN(C)CCCCOc1cc2ncnc(Nc3cccc(Br)c3)c2cc1[N+](=O)[O-]
InChIInChI=1S/C23H26BrN5O5/c1-3-33-22(30)14-28(2)9-4-5-10-34-21-13-19-18(12-20(21)29(31)32)23(26-15-25-19)27-17-8-6-7-16(24)11-17/h6-8,11-13,15H,3-5,9-10,14H2,1-2H3,(H,25,26,27)
InChIKeyZEHQFUPWMTXAHS-UHFFFAOYSA-N
XLogP4.70
TPSA119.72 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.40
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl 2-[4-[4-(3-bromoanilino)-6-nitroquinazolin-7-yl]oxybutyl-methylamino]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[4-(3-bromoanilino)-6-nitroquinazolin-7-yl]oxypropan-1-ol
CID 22269958
ethyl 2-[[(E)-6-[[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]amino]-6-oxohex-4-enyl]-methylamino]acetate
CID 22270189
N-(3-bromophenyl)-7-[3-[4-(diethoxyphosphorylmethyl)piperazin-1-yl]propoxy]-6-nitroquinazolin-4-amine
CID 22270174
tert-butyl 4-[3-[4-(3-bromoanilino)-6-nitroquinazolin-7-yl]oxypropyl]piperidine-1-carboxylate
CID 22270179
ethyl 4-[4-[3-[6-amino-4-(3-bromoanilino)quinazolin-7-yl]oxypropyl]piperazin-1-yl]butanoate
CID 22269897
ethyl 2-[[4-[[4-(3-bromoanilino)quinazolin-6-yl]amino]-4-oxobut-2-enyl]-methylamino]acetate
CID 54202462
ethyl 4-[4-(3-bromoanilino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxybutanoate
CID 150328696
1-[4-(3-bromoanilino)-6-nitroquinazolin-7-yl]oxybutyl methanesulfonate
CID 57217161
methyl 2-[3-[[(E)-4-[[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]amino]-4-oxobut-2-enoyl]amino]propyl-methylamino]acetate
CID 22269988
ethyl 3-[[4-[[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]amino]-4-oxobut-2-ynyl]-methylamino]propanoate
CID 22269934
N-(3-bromophenyl)-7-[4-(dimethylamino)butoxy]quinazolin-4-amine
CID 140994402
ethyl 2-[4-[3-[6-amino-4-(3-bromoanilino)quinazolin-7-yl]oxypropyl]piperidin-1-yl]acetate
CID 22269882

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[4-(3-bromoanilino)-6-nitroquinazolin-7-yl]oxybutyl-methylamino]acetate?
The IUPAC name of ethyl 2-[4-[4-(3-bromoanilino)-6-nitroquinazolin-7-yl]oxybutyl-methylamino]acetate (CID 22270003) is ethyl 2-[4-[4-(3-bromoanilino)-6-nitroquinazolin-7-yl]oxybutyl-methylamino]acetate.
What is the SMILES notation for ethyl 2-[4-[4-(3-bromoanilino)-6-nitroquinazolin-7-yl]oxybutyl-methylamino]acetate?
The canonical SMILES for ethyl 2-[4-[4-(3-bromoanilino)-6-nitroquinazolin-7-yl]oxybutyl-methylamino]acetate is CCOC(=O)CN(C)CCCCOc1cc2ncnc(Nc3cccc(Br)c3)c2cc1[N+](=O)[O-].
What is the InChIKey of ethyl 2-[4-[4-(3-bromoanilino)-6-nitroquinazolin-7-yl]oxybutyl-methylamino]acetate?
The InChIKey is ZEHQFUPWMTXAHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26BrN5O5/c1-3-33-22(30)14-28(2)9-4-5-10-34-21-13-19-18(12-20(21)29(31)32)23(26-15-25-19)27-17-8-6-7-16(24)11-17/h6-8,11-13,15H,3-5,9-10,14H2,1-2H3,(H,25,26,27).
What are the key properties of ethyl 2-[4-[4-(3-bromoanilino)-6-nitroquinazolin-7-yl]oxybutyl-methylamino]acetate?
ethyl 2-[4-[4-(3-bromoanilino)-6-nitroquinazolin-7-yl]oxybutyl-methylamino]acetate has a molecular weight of 532.40 g/mol, XLogP of 4.70, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[4-(3-bromoanilino)-6-nitroquinazolin-7-yl]oxybutyl-methylamino]acetate is sourced from PubChem (CID 22270003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).